BioLiP

PDB

BioLiP

PDB CCD ID:

H8R

Number of entries in BioLiP:

Chemical formula:

C20 H31 N O4

InChI:

InChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1

InChIKey:

JIIPBCFIUGBDHZ-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(O)=O
OpenEye OEToolkits 2.0.6	CCCCCCCCOc1ccc(cc1)C(=O)NC(C(C)C)C(=O)O
CACTVS 3.385	CCCCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O
OpenEye OEToolkits 2.0.6	CCCCCCCCOc1ccc(cc1)C(=O)N[C@@H](C(C)C)C(=O)O

Name:

(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid

ChEMBL:

CHEMBL4743677

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).